2-(4-fluorophenoxymethyl)-N-[(3S)-2-oxoazepan-3-yl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 350116
• Molecular Formular: C17H18FN3O4
• Molecular Mass: 347.3409232
• Monoisotopic Mass: 347.12813429
• SMILES: c1(nc(oc1)COc1ccc(F)cc1)C(=O)N[C@@H]1C(=O)NCCCC1
• Canonical SMILES: O=C1NCCCC[C@@H]1NC(=O)c1coc(n1)COc1ccc(cc1)F
• InChI: InChI=1S/C17H18FN3O4/c18-11-4-6-12(7-5-11)24-10-15-20-14(9-25-15)17(23)21-13-3-1-2-8-19-16(13)22/h4-7,9,13H,1-3,8,10H2,(H,19,22)(H,21,23)/t13-/m0/s1
• InChIKey: HJGYVZOAFSDJAK-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenoxymethyl)-N-[(3S)-2-oxoazepan-3-yl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-(4-fluorophenoxymethyl)-N-[(3S)-2-oxoazepan-3-yl]-1,3-oxazole-4-carboxamide
• Synonyms: 2-[(4-fluorophenoxy)methyl]-N-[(3S)-2-oxo-3-azepanyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.214302
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1150132
• LogD (pH = 7.4): 1.1150074
• Log P: 1.1150134
• Molar Refractivity: 85.6805 cm^3
• Polarizability: 32.612045 Å^3
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.82
• LOG S: -2.62
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 5